PUBCHEM-ZINC05550776

MMsINC code: MMs03304588

• Type: Neutral
• Formula: C₁₆H₂₈O₆
• SMILES: O1C(\C=C/C(O)CCCCC)C(CCC(O)=O)C(O)CC1O
• InChI: InChI=1/C16H28O6/c1-2-3-4-5-11(17)6-8-14-12(7-9-15(19)20)13(18)10-16(21)22-14/h6,8,11-14,16-18,21H,2-5,7,9-10H2,1H3,(H,19,20)/b8-6-/t11-,12-,13-,14+,16+/m0/s1

Potential Energy
Epot(MMFF94)=31.3204 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.394 g/mol
• logS: -2.09322
• SlogP: 1.433
• Reactive groups: 0

Topological Properties

• Globularity: 0.0925929
• Sterimol/B1: 3.23088
• Sterimol/B2: 5.0327
• Sterimol/B3: 5.42517
• Sterimol/B4: 6.08428
• Sterimol/L: 16.8232

Surface and Volume Properties

• Accessible surface: 604.763
• Positive charged surface: 443.687
• Negative charged surface: 161.076
• Volume: 310.25
• Hydrophobic surface: 338.067
• Hydrophilic surface: 266.696

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1